(3'aR,5S,7'aR)-3-(3-iodo-4-methylphenyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione

C17H18INO6 — CID 11676942

IUPAC(3'aR,5S,7'aR)-3-(3-iodo-4-methylphenyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione
SMILESCc1ccc(N2C[C@]3(OC[C@H]4OC(C)(C)O[C@H]4C3=O)OC2=O)cc1I
InChIInChI=1S/C17H18INO6/c1-9-4-5-10(6-11(9)18)19-8-17(25-15(19)21)14(20)13-12(7-22-17)23-16(2,3)24-13/h4-6,12-13H,7-8H2,1-3H3/t12-,13-,17+/m1/s1
InChIKeySVMDAWNNINIRLQ-XNJGSVPQSA-N
MW459.24 g/mol
LogP2.37
Rot. Bonds1

About (3'aR,5S,7'aR)-3-(3-iodo-4-methylphenyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione

(3'aR,5S,7'aR)-3-(3-iodo-4-methylphenyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione (PubChem CID 11676942) has the molecular formula C17H18INO6 and a molecular weight of 459.24 g/mol. Its IUPAC name is (3'aR,5S,7'aR)-3-(3-iodo-4-methylphenyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione.

Molecular Properties

Compound Name(3'aR,5S,7'aR)-3-(3-iodo-4-methylphenyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione
PubChem CID11676942
Molecular FormulaC17H18INO6
Molecular Weight459.24 g/mol
Exact Mass459.02
IUPAC Name(3'aR,5S,7'aR)-3-(3-iodo-4-methylphenyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione
SMILESCc1ccc(N2C[C@]3(OC[C@H]4OC(C)(C)O[C@H]4C3=O)OC2=O)cc1I
InChIInChI=1S/C17H18INO6/c1-9-4-5-10(6-11(9)18)19-8-17(25-15(19)21)14(20)13-12(7-22-17)23-16(2,3)24-13/h4-6,12-13H,7-8H2,1-3H3/t12-,13-,17+/m1/s1
InChIKeySVMDAWNNINIRLQ-XNJGSVPQSA-N
XLogP2.37
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.24
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (3'aR,5S,7'aR)-3-(3-iodo-4-methylphenyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3'aR,5S,7'aR)-3-(3-iodo-4-methylphenyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione?
The IUPAC name of (3'aR,5S,7'aR)-3-(3-iodo-4-methylphenyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione (CID 11676942) is (3'aR,5S,7'aR)-3-(3-iodo-4-methylphenyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione.
What is the SMILES notation for (3'aR,5S,7'aR)-3-(3-iodo-4-methylphenyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione?
The canonical SMILES for (3'aR,5S,7'aR)-3-(3-iodo-4-methylphenyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione is Cc1ccc(N2C[C@]3(OC[C@H]4OC(C)(C)O[C@H]4C3=O)OC2=O)cc1I.
What is the InChIKey of (3'aR,5S,7'aR)-3-(3-iodo-4-methylphenyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione?
The InChIKey is SVMDAWNNINIRLQ-XNJGSVPQSA-N. The full InChI is InChI=1S/C17H18INO6/c1-9-4-5-10(6-11(9)18)19-8-17(25-15(19)21)14(20)13-12(7-22-17)23-16(2,3)24-13/h4-6,12-13H,7-8H2,1-3H3/t12-,13-,17+/m1/s1.
What are the key properties of (3'aR,5S,7'aR)-3-(3-iodo-4-methylphenyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione?
(3'aR,5S,7'aR)-3-(3-iodo-4-methylphenyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione has a molecular weight of 459.24 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,5S,7'aR)-3-(3-iodo-4-methylphenyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione is sourced from PubChem (CID 11676942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).